methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide

C29H28BrN3O6 — CID 162308628

About methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide

methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide (PubChem CID 162308628) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide.

Molecular Properties

• Compound Name: methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
• PubChem CID: 162308628
• Molecular Formula: C29H28BrN3O6
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.12
• IUPAC Name: methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
• SMILES: CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)OC)c2)c2ccc(OCCO)cc21.[Br-]
• InChI: InChI=1S/C29H28N3O6.BrH/c1-3-30-25-16-21(38-14-13-33)11-12-24(25)31(17-19-7-6-8-20(15-19)29(36)37-2)26(30)18-32-27(34)22-9-4-5-10-23(22)28(32)35;/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3;1H/q+1;/p-1
• InChIKey: OZNOAELDICGDTD-UHFFFAOYSA-M
• XLogP: -0.05
• TPSA: 101.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?

The IUPAC name of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide (CID 162308628) is methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide.

What is the SMILES notation for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?

The canonical SMILES for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide is CCn1c(CN2C(=O)c3ccccc3C2=O)[n+](Cc2cccc(C(=O)OC)c2)c2ccc(OCCO)cc21.[Br-].

What is the InChIKey of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?

The InChIKey is OZNOAELDICGDTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28N3O6.BrH/c1-3-30-25-16-21(38-14-13-33)11-12-24(25)31(17-19-7-6-8-20(15-19)29(36)37-2)26(30)18-32-27(34)22-9-4-5-10-23(22)28(32)35;/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3;1H/q+1;/p-1.

What are the key properties of methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide?

methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide has a molecular weight of 594.46 g/mol, XLogP of -0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide is sourced from PubChem (CID 162308628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).